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CHEMDIV-ZINC02907859

 MMsINC code: MMs00888846
Type: Neutral
Formula: C28H33NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H33NO2/c1-2-31-26-18-16-25(17-19-26)28(30,24-14-8-4-9-15-24)27(23-12-6-3-7-13-23)22-29-20-10-5-11-21-29/h3-4,6-9,12-19,27,30H,2,5,10-11,20-22H2,1H3/t27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.577 g/mol  logS: -5.65736  SlogP: 5.9024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207498  Sterimol/B1: 3.21155  Sterimol/B2: 5.15467  Sterimol/B3: 6.74131
  Sterimol/B4: 8.57969  Sterimol/L: 17.1769 
 
 Surface and Volume Properties
  Accessible surface: 702.38  Positive charged surface: 487.059  Negative charged surface: 215.32  Volume: 436.375
  Hydrophobic surface: 658.725  Hydrophilic surface: 43.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00888847
CHEMDIV-ZINC02907859